4-[({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)carbamoyl]pyridin-1-ium-1-olate

• ChemBase编号: 628187
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(N(C2CCCCC2)C)c(CNC(=O)c2cc[n+]([O-])cc2)cccn1
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)NCc1cccnc1N(C1CCCCC1)C
• InChI: InChI=1S/C19H24N4O2/c1-22(17-7-3-2-4-8-17)18-16(6-5-11-20-18)14-21-19(24)15-9-12-23(25)13-10-15/h5-6,9-13,17H,2-4,7-8,14H2,1H3,(H,21,24)
• InChIKey: SYCHUPFJZMBNIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)carbamoyl]pyridin-1-ium-1-olate
• IUPAC传统名: 4-[({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)carbamoyl]pyridin-1-ium-1-olate
• 别名: N-({2-[cyclohexyl(methyl)amino]-3-pyridinyl}methyl)isonicotinamide 1-oxide

理论计算性质

JChem

• Acid pKa: 14.136478
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.88033116
• LogD (pH = 7.4): 1.5538942
• Log P: 1.5783055
• 摩尔折射率: 99.4005 cm^3
• 极化性: 36.563564 Å^3
• 极化表面积: 72.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -4.3
• 极化表面积: 72.17 Å^2
• 可自由旋转的化学键: 5